3-{6-cyclopropylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid

• ChemBase ID: 271972
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c12n(cc(n1)C1CC1)c(cs2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1csc2n1cc(n2)C1CC1
• InChI: InChI=1S/C11H12N2O2S/c14-10(15)4-3-8-6-16-11-12-9(5-13(8)11)7-1-2-7/h5-7H,1-4H2,(H,14,15)
• InChIKey: FCCDIAWXVKMIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-cyclopropylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid
• IUPAC Traditional name: 3-{6-cyclopropylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid
• Synonyms: 3-{6-cyclopropylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid

Database IDs

• MDL Number: MFCD18483172
• PubChem SID: 164327882
• PubChem CID: 52904008

CALCULATED PROPERTIES

• Acid pKa: 3.7821155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23479007
• LogD (pH = 7.4): -1.4910376
• Log P: 0.6671336
• Molar Refractivity: 71.4432 cm^3
• Polarizability: 22.800808 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%